In-Silico Investigation of Beta-Cyclodextrin as a Stabilizer for Pineapple Peel Extract Mediated Silver Nanoparticles

H. A. Wisnuwardhani, Y. Lukmayani, K. M. Yuliawati, Y. Permanasari
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Abstract

Pineapple peel waste was used in this study as a source of ferulic acid that has antioxidant and antibacterial properties. Pineapple peel extract can be used as a bioreductor in the synthesis of silver nanoparticles (AgNPs). Beta cyclodextrins are often added as stabilizers in the synthesis of AgNPs to increase their stability. This study aimed to investigate through in silico study the efficacy of beta cyclodextrin as a stabilizer in the synthesis of AgNPs. It also investigated whether ferulic acid plays the role of a bioreductor in the stabilization mechanism of the AgNPs. Molecular docking simulation was used to investigate the efficacy of beta cyclodextrin as a stabilizer in AgNPs synthesis using MGLTools 1.5.6 with AutodockTools 4.2. The visualization of each complex was observed using BIOVIA Discovery Studio Visualizer 2020. The results of this study showed that beta cyclodextrin had better affinity by stabilizing six AgNPs atoms, which was indicated by a free binding energy value of -5.15 kJ/mol. The presence of ferulic acid in the extract which was used as a bioreductor in the synthesis of AgNPs also had a better affinity for the six AgNPs atoms which was indicated by free binding energy of -2.51 kJ/mol. It can be concluded that beta cyclodextrins play the role of being a stabilizer in AgNPs synthesis. Keywords: in silico, beta-cyclodextrin, silver nanoparticles
-环糊精作为菠萝皮萃取物介导的纳米银稳定剂的硅晶研究
本研究利用菠萝皮废料作为阿魏酸的来源,阿魏酸具有抗氧化和抗菌的特性。菠萝皮提取物可作为生物还原剂用于纳米银的合成。在AgNPs的合成过程中,常添加-环糊精作为稳定剂,以提高AgNPs的稳定性。本研究旨在通过硅实验考察-环糊精作为稳定剂在AgNPs合成中的作用。研究了阿魏酸是否在AgNPs的稳定机制中起生物还原剂的作用。利用MGLTools 1.5.6和AutodockTools 4.2进行分子对接模拟,考察环糊精作为稳定剂在AgNPs合成中的效果。使用BIOVIA Discovery Studio Visualizer 2020观察每个复合物的可视化。研究结果表明,环糊精通过稳定6个AgNPs原子,具有较好的亲和力,其自由结合能为-5.15 kJ/mol。阿威酸作为AgNPs的生物载体,对AgNPs的6个原子具有较好的亲和性,其自由结合能为-2.51 kJ/mol。综上所述,-环糊精在AgNPs合成中起稳定剂的作用。关键词:硅,-环糊精,纳米银
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